MMsINC Database Search


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MMsINC code: MMs00251455

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc2C=C(CN(C(=O)C)CCc3ccccc3)C(=O)Nc2cc1OC

InChI:

InChI=1/C22H24N2O4/c1-15(25)24(10-9-16-7-5-4-6-8-16)14-18-11-17-12-20(27-2)21(28-3)13-19(17)23-22(18)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5154 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.22885	SlogP: 3.13047	Reactive groups: 0

Topological Properties
Globularity: 0.0777805	Sterimol/B1: 2.63258	Sterimol/B2: 2.80598	Sterimol/B3: 4.96913
Sterimol/B4: 9.60414	Sterimol/L: 17.2018

Surface and Volume Properties
Accessible surface: 657.65	Positive charged surface: 452.875	Negative charged surface: 204.775	Volume: 368.5
Hydrophobic surface: 550.755	Hydrophilic surface: 106.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.